Dataset
JARVIS_Open_Catalyst_All
Download Dataset XYZ file
| Name | JARVIS_Open_Catalyst_All |
|---|---|
| Extended ID | JARVIS_Open_Catalyst_All_ChanussotDasGoyalLavrilShuaibiRiviereTranHeras-DomingoHoHuPalizhatiSriramWoodYoonParikhZitnickUlissi__DS_3u17g7ukggi5_0 |
| Description | The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the Open Catalyst Project (OCP) 460328 training, rest validation and test dataset. JARVIS is a set of tools and datasets built to meet current materials design challenges. |
| Authors |
Lowik Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi Morgane Riviere Kevin Tran Javier Heras-Domingo Caleb Ho Weihua Hu Aini Palizhati Anuroop Sriram Brandon Wood Junwoong Yoon Devi Parikh C. Lawrence Zitnick Zachary Ulissi |
| DOI |
10.60732/198ab33a
https://commons.datacite.org/doi.org/10.60732/198ab33a https://doi.datacite.org/dois/10.60732%2F198ab33a https://doi.org/10.60732/198ab33a Cite as: Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. "JARVIS Open Catalyst All." ColabFit, 2023. https://doi.org/10.60732/198ab33a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (2.12%) H (4.17%) O (1.15%) Os (0.69%) Re (0.6%) S (4.87%) V (2.14%) Na (1.14%) P (3.06%) Tl (0.54%) Ca (2.0%) Mo (1.61%) N (2.47%) Au (1.38%) Cd (0.65%) Ta (1.9%) Ag (1.16%) Zn (1.84%) In (1.57%) Mn (1.17%) Ni (2.57%) Ir (1.42%) W (0.92%) Ge (2.05%) Sr (1.12%) Hg (0.55%) Pd (2.85%) Ti (4.01%) Sb (1.34%) Y (1.63%) Zr (2.38%) Al (4.26%) Cu (1.81%) Se (2.76%) Hf (2.91%) Nb (1.83%) Cr (1.24%) As (2.07%) Co (1.61%) Fe (1.31%) Si (3.8%) K (0.81%) Ga (2.65%) Pt (2.44%) Sc (1.7%) Sn (1.6%) Ru (1.54%) Cl (1.03%) Cs (0.28%) Pb (0.76%) Tc (0.83%) Te (2.08%) Bi (0.73%) Rb (0.47%) Rh (2.37%) B (0.05%) |
| Number of Data Objects | 485,269 |
| Number of Configurations | 485,269 |
| Number of Atoms | 37,728,919 |
| Links |
https://figshare.com/ndownloader/files/40902845 https://doi.org/10.1021/acscatal.0c04525 https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_3u17g7ukggi5_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.